Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 10, Issue 2, Pages 334-340Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2013.2701
Keywords
Nanoclusters; Uranium Oxide; Growth Behavior; Magnetism
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Funding
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Sciences, U.S. Department of Energy [DE-FG02-03ER15409]
- Welch Foundation, Houston, TX [Y-1525]
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The growth behavior and magnetic properties of spherical uranium oxide nanoclusters have been investigated using the generalized gradient approximation (GGA) to density functional theory (DFT). The geometries of UnOm clusters remain the O-h symmetry after DFT relaxation. The largest binding energy corresponds to the cluster with the smallest deviation from the bulk (UO2) ratio. The electronic structures and magnetic properties of these nanoclusters are presented. We find the chemical bonding between the U and O atoms has a significant ionic character. The reduction of magnetism in the inner positions can be understood by the charge transfer and the hybridization between U atoms and the neighboring O atoms.
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